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CS
Carbon Monosulfide
Insert the page INTRODUCTION here.
Levels of Theory Used
We used five different methods for calculating bond length. AM1
and PM3 were the simplest calculations. 6-21G, 6-31G , and
Double Zeta Valence (DZV) used increasingly larger basis sets
and were
ab initio calculations making them
computationally more difficult but theoretically more accurate.
AM1 was the simplest level of theory used.
PM3 was the second highest level of experimental geometry used
to calculate bond length.
6-21G was the first
ab initio calculation ran.
6-31G was another
ab initio calculation
with a
larger basis set.
DZV was the most computationally intense level of theory used to
calculate bond length
The highest occupied molecular orbital was orbital 11.
The lowest unoccupied molecular orbital was orbital 12.
The electrostatic potential represents the potential surface
around the molecule. The red regions are low electrostatic
potential while the blue regions are the highest electrostatic
potential.
The partial atomic charge of each atom in a molecule is due to
differences in electronegativity of the atom.
The vibrational frequency of the C-S stretch at the DZV level of
theory was calculated to be 1307.83 cm^-1
Table 1: Pictures of the valence level bonding orbitals obtained
using DZV level theory
Type of Bonding
|
Orbital
|
Sigma P*
|
|
Pi P*
|
|
Pi P
|
|
Sigma P
|
|
Sigma S*
|
|
Sigma S
|
|
Table 2: Calculated dipole moments using different levels of
theory. The literature value was 1.98
Theory
|
Best Dipole Moment using diffuse
calculations (Db)
|
Percent Error (%)
|
6-21G
|
1.651772 |
16.6
|
6-31G
|
1.576670
|
20.4
|
DZV
|
1.739227
|
12.2
|
Each model was improved using diffuse functions and the best
value, the value closest to the literature value, is shown.
You may look at any of these intermediate views again by
clicking on the appropriate button.
Based on template by A.
Herráez as modified by J. Gutow
Using directory /Volumes/CENTON USB/MikeNateTues 2.xyz/Mike&NateSiteFolder/CS page
adding JmolPopIn.js
...jmolApplet0
...adding CSAM1_Bond_Length.png
...adding CSAM1_Bond_Length.spt
...jmolApplet1
...adding CSPM3_Bond_Length.png
...adding CSPM3_Bond_Length.spt
...jmolApplet2
...adding CS_6-21G_Bond_Length.png
...adding CS_6-21G_Bond_Length.spt
...jmolApplet3
...adding CS_6-31G_Bond_Length.png
...adding CS_6-31G_Bond_Length.spt
...jmolApplet4
...adding CS_DZV_Bond_Length.png
...adding CS_DZV_Bond_Length.spt
...jmolApplet5
...adding CS_DZV_HOMO.png
...adding CS_DZV_HOMO.spt
...jmolApplet6
...adding CS_DZV_LUMO.png
...adding CS_DZV_LUMO.spt
...jmolApplet7
...adding CS_Electrostatic_Potential.png
...adding CS_Electrostatic_Potential.spt
...jmolApplet8
...adding CS_DZV_Partial_Atomic_Charge.png
...adding CS_DZV_Partial_Atomic_Charge.spt
...jmolApplet9
...adding C-S_Vibrational_Frequency_1307_83_cm_-1.png
...adding C-S_Vibrational_Frequency_1307_83_cm_-1.spt